REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1s1h_1_M DATA FIRST_RESID 15 DATA SEQUENCE LRLLNTNVDG NIKIVYALTT IKGVGRRYSN LVCKKADVDL HKRAGELTQE DATA SEQUENCE ELERIVQIMQ NPTHYKIPAW FLNRQNDITD GKDYHTLANN VESKLRDDLE DATA SEQUENCE RLKKIRAHRG IRHFWGLRVR GQHTKTTGRR R VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 15 L HA 0.000 nan 4.340 nan 0.000 0.249 15 L C 0.000 176.875 176.870 0.009 0.000 1.165 15 L CA 0.000 54.846 54.840 0.010 0.000 0.813 15 L CB 0.000 42.062 42.059 0.005 0.000 0.961 16 R N 1.291 121.794 120.500 0.005 0.000 2.346 16 R HA 0.464 4.804 4.340 -0.000 0.000 0.309 16 R C 0.009 176.311 176.300 0.002 0.000 1.119 16 R CA -0.511 55.592 56.100 0.005 0.000 1.112 16 R CB 0.692 30.995 30.300 0.005 0.000 1.132 16 R HN 0.344 nan 8.270 nan 0.000 0.538 17 L N 1.550 122.774 121.223 0.003 0.000 2.013 17 L HA 0.018 4.358 4.340 -0.000 0.000 0.204 17 L C 1.023 177.894 176.870 0.003 0.000 1.081 17 L CA 1.606 56.445 54.840 -0.002 0.000 0.751 17 L CB -0.352 41.703 42.059 -0.006 0.000 0.901 17 L HN 0.392 nan 8.230 nan 0.000 0.440 18 L N -0.357 120.873 121.223 0.013 0.000 2.440 18 L HA 0.230 4.570 4.340 -0.000 0.000 0.262 18 L C -0.041 176.839 176.870 0.018 0.000 1.072 18 L CA -0.593 54.261 54.840 0.022 0.000 0.798 18 L CB -0.017 42.066 42.059 0.040 0.000 1.307 18 L HN 0.235 nan 8.230 nan 0.000 0.475 19 N N 0.858 119.570 118.700 0.021 0.000 2.374 19 N HA -0.057 4.683 4.740 -0.000 0.000 0.269 19 N C 0.297 175.814 175.510 0.012 0.000 1.310 19 N CA 0.498 53.557 53.050 0.016 0.000 0.877 19 N CB 0.019 38.517 38.487 0.018 0.000 1.096 19 N HN 0.539 nan 8.380 nan 0.000 0.484 20 T N 0.618 115.178 114.554 0.009 0.000 3.996 20 T HA -0.236 4.114 4.350 -0.000 0.000 0.348 20 T C -0.385 174.319 174.700 0.007 0.000 0.757 20 T CA 0.741 62.845 62.100 0.007 0.000 1.898 20 T CB -1.581 67.290 68.868 0.006 0.000 1.861 20 T HN 0.611 nan 8.240 nan 0.000 0.821 21 N N 0.437 119.142 118.700 0.008 0.000 2.444 21 N HA 0.534 5.274 4.740 -0.000 0.000 0.262 21 N C -0.681 174.834 175.510 0.009 0.000 0.974 21 N CA -0.472 52.583 53.050 0.008 0.000 0.933 21 N CB 2.107 40.600 38.487 0.011 0.000 1.137 21 N HN 0.190 nan 8.380 nan 0.000 0.498 22 V N 2.753 122.673 119.914 0.010 0.000 2.454 22 V HA 0.242 4.362 4.120 -0.000 0.000 0.267 22 V C -1.353 174.752 176.094 0.019 0.000 0.993 22 V CA -0.839 61.469 62.300 0.013 0.000 0.836 22 V CB 0.149 31.980 31.823 0.012 0.000 1.055 22 V HN 0.770 nan 8.190 nan 0.000 0.452 23 D N 3.947 124.360 120.400 0.022 0.000 2.304 23 D HA 0.635 5.275 4.640 -0.000 0.000 0.250 23 D C 0.330 176.653 176.300 0.040 0.000 1.107 23 D CA 0.157 54.178 54.000 0.034 0.000 0.885 23 D CB 1.762 42.582 40.800 0.034 0.000 1.192 23 D HN 0.659 nan 8.370 nan 0.000 0.436 24 G N 0.844 109.673 108.800 0.049 0.000 2.692 24 G HA2 0.429 4.389 3.960 -0.000 0.000 0.291 24 G HA3 0.429 4.389 3.960 -0.000 0.000 0.291 24 G C -0.354 174.574 174.900 0.046 0.000 1.423 24 G CA -0.768 44.356 45.100 0.041 0.000 0.843 24 G HN 1.022 nan 8.290 nan 0.000 0.486 25 N N -1.916 116.806 118.700 0.037 0.000 2.693 25 N HA -0.229 4.511 4.740 -0.000 0.000 0.249 25 N C -0.278 175.253 175.510 0.036 0.000 1.119 25 N CA 1.739 54.807 53.050 0.031 0.000 0.717 25 N CB -1.672 36.828 38.487 0.023 0.000 1.071 25 N HN 0.881 nan 8.380 nan 0.000 0.555 26 I N -2.230 118.372 120.570 0.053 0.000 3.354 26 I HA 0.400 4.570 4.170 -0.000 0.000 0.316 26 I C -0.579 175.583 176.117 0.075 0.000 1.182 26 I CA -1.200 60.136 61.300 0.060 0.000 0.942 26 I CB 1.266 39.322 38.000 0.094 0.000 1.299 26 I HN -0.091 nan 8.210 nan 0.000 0.473 27 K N 2.445 122.893 120.400 0.079 0.000 2.485 27 K HA 0.001 4.321 4.320 -0.000 0.000 0.277 27 K C 0.696 177.353 176.600 0.095 0.000 0.990 27 K CA 0.253 56.587 56.287 0.078 0.000 0.994 27 K CB 0.504 33.044 32.500 0.066 0.000 0.906 27 K HN 0.516 nan 8.250 nan 0.000 0.488 28 I N 3.719 124.328 120.570 0.066 0.000 2.226 28 I HA -0.259 3.911 4.170 -0.000 0.000 0.245 28 I C 1.879 178.034 176.117 0.064 0.000 1.100 28 I CA 1.340 62.675 61.300 0.059 0.000 1.374 28 I CB 0.031 38.057 38.000 0.043 0.000 1.057 28 I HN 0.453 nan 8.210 nan 0.000 0.413 29 V N -0.006 119.943 119.914 0.058 0.000 2.255 29 V HA -0.352 3.768 4.120 -0.000 0.000 0.247 29 V C 2.332 178.467 176.094 0.068 0.000 1.051 29 V CA 2.487 64.822 62.300 0.059 0.000 1.018 29 V CB -1.147 30.699 31.823 0.038 0.000 0.641 29 V HN 0.563 nan 8.190 nan 0.000 0.445 30 Y N 1.091 121.394 120.300 0.004 0.000 2.181 30 Y HA -0.208 4.342 4.550 -0.000 0.000 0.288 30 Y C 2.378 178.287 175.900 0.015 0.000 1.146 30 Y CA 1.516 59.620 58.100 0.007 0.000 1.164 30 Y CB -0.511 37.949 38.460 0.000 0.000 0.982 30 Y HN 0.162 nan 8.280 nan 0.000 0.515 31 A N -0.236 122.660 122.820 0.128 0.000 1.902 31 A HA -0.181 4.139 4.320 -0.000 0.000 0.217 31 A C 2.039 179.613 177.584 -0.017 0.000 1.181 31 A CA 1.824 53.902 52.037 0.068 0.000 0.623 31 A CB -1.076 17.974 19.000 0.084 0.000 0.818 31 A HN 0.465 nan 8.150 nan 0.000 0.443 32 L N -0.179 121.042 121.223 -0.003 0.000 2.131 32 L HA -0.139 4.201 4.340 -0.000 0.000 0.210 32 L C 2.626 179.471 176.870 -0.042 0.000 1.092 32 L CA 2.203 57.052 54.840 0.015 0.000 0.759 32 L CB -1.045 41.067 42.059 0.088 0.000 0.903 32 L HN 0.350 nan 8.230 nan 0.000 0.435 33 T N -2.110 112.352 114.554 -0.153 0.000 2.849 33 T HA -0.244 4.106 4.350 -0.000 0.000 0.270 33 T C 1.926 176.494 174.700 -0.221 0.000 1.066 33 T CA 1.686 63.644 62.100 -0.235 0.000 1.130 33 T CB -0.363 68.241 68.868 -0.439 0.000 0.864 33 T HN 0.371 nan 8.240 nan 0.000 0.481 34 T N 1.020 115.459 114.554 -0.191 0.000 2.897 34 T HA 0.018 4.368 4.350 -0.000 0.000 0.271 34 T C 0.678 175.328 174.700 -0.083 0.000 1.084 34 T CA 0.403 62.431 62.100 -0.120 0.000 1.123 34 T CB -0.696 68.139 68.868 -0.056 0.000 0.865 34 T HN 0.341 nan 8.240 nan 0.000 0.496 35 I N 1.541 122.071 120.570 -0.068 0.000 2.696 35 I HA 0.143 4.313 4.170 -0.000 0.000 0.284 35 I C 1.526 177.585 176.117 -0.097 0.000 1.129 35 I CA -0.465 60.808 61.300 -0.046 0.000 1.410 35 I CB 0.854 38.860 38.000 0.011 0.000 1.399 35 I HN -0.066 nan 8.210 nan 0.000 0.579 36 K N 3.816 124.164 120.400 -0.088 0.000 2.057 36 K HA -0.088 4.232 4.320 -0.000 0.000 0.207 36 K C 1.807 178.265 176.600 -0.238 0.000 1.049 36 K CA 1.733 57.941 56.287 -0.133 0.000 0.931 36 K CB -0.592 31.855 32.500 -0.088 0.000 0.714 36 K HN 0.832 nan 8.250 nan 0.000 0.440 37 G N -0.366 108.303 108.800 -0.218 0.000 2.448 37 G HA2 -0.062 3.898 3.960 -0.000 0.000 0.218 37 G HA3 -0.062 3.898 3.960 -0.000 0.000 0.218 37 G C 0.126 174.589 174.900 -0.728 0.000 1.135 37 G CA 0.607 45.482 45.100 -0.374 0.000 0.784 37 G HN 0.234 nan 8.290 nan 0.000 0.543 38 V N 0.041 119.660 119.914 -0.492 0.000 2.532 38 V HA 0.843 4.963 4.120 -0.000 0.000 0.295 38 V C 0.428 176.232 176.094 -0.483 0.000 1.041 38 V CA 0.049 61.974 62.300 -0.625 0.000 0.926 38 V CB 1.442 33.271 31.823 0.010 0.000 0.992 38 V HN 0.284 nan 8.190 nan 0.000 0.457 39 G N 4.575 113.149 108.800 -0.377 0.000 3.140 39 G HA2 0.425 4.385 3.960 -0.000 0.000 0.271 39 G HA3 0.425 4.385 3.960 -0.000 0.000 0.271 39 G C 0.195 175.180 174.900 0.142 0.000 1.370 39 G CA -0.735 44.342 45.100 -0.039 0.000 1.014 39 G HN 0.744 nan 8.290 nan 0.000 0.541 40 R N -0.870 119.672 120.500 0.069 0.000 2.105 40 R HA -0.054 4.286 4.340 -0.000 0.000 0.239 40 R C 2.561 178.887 176.300 0.044 0.000 1.135 40 R CA 1.445 57.570 56.100 0.041 0.000 0.967 40 R CB -0.056 30.256 30.300 0.020 0.000 0.861 40 R HN 0.480 nan 8.270 nan 0.000 0.442 41 R N -0.059 120.440 120.500 -0.002 0.000 2.073 41 R HA -0.124 4.216 4.340 -0.000 0.000 0.229 41 R C 1.787 178.000 176.300 -0.144 0.000 1.120 41 R CA 1.388 57.398 56.100 -0.149 0.000 0.967 41 R CB -0.183 29.917 30.300 -0.335 0.000 0.862 41 R HN 0.203 nan 8.270 nan 0.000 0.436 42 Y N 0.306 120.552 120.300 -0.090 0.000 2.207 42 Y HA -0.174 4.376 4.550 -0.000 0.000 0.287 42 Y C 2.591 178.650 175.900 0.266 0.000 1.156 42 Y CA 1.442 59.550 58.100 0.015 0.000 1.182 42 Y CB -0.432 37.750 38.460 -0.463 0.000 0.979 42 Y HN 0.067 nan 8.280 nan 0.000 0.521 43 S N 0.319 116.204 115.700 0.309 0.000 2.353 43 S HA -0.229 4.241 4.470 -0.000 0.000 0.222 43 S C 1.790 176.481 174.600 0.151 0.000 1.035 43 S CA 1.729 60.061 58.200 0.219 0.000 1.025 43 S CB -0.520 62.747 63.200 0.112 0.000 0.902 43 S HN 0.509 nan 8.310 nan 0.000 0.440 44 N N 1.272 120.027 118.700 0.092 0.000 2.166 44 N HA 0.027 4.766 4.740 -0.000 0.000 0.186 44 N C 1.553 177.106 175.510 0.072 0.000 1.019 44 N CA 0.645 53.727 53.050 0.055 0.000 0.856 44 N CB -0.415 38.083 38.487 0.018 0.000 0.993 44 N HN 0.188 nan 8.380 nan 0.000 0.426 45 L N 0.180 121.467 121.223 0.107 0.000 1.994 45 L HA -0.074 4.266 4.340 -0.000 0.000 0.208 45 L C 2.095 179.038 176.870 0.121 0.000 1.071 45 L CA 1.146 56.059 54.840 0.121 0.000 0.745 45 L CB -1.245 40.926 42.059 0.187 0.000 0.892 45 L HN 0.047 nan 8.230 nan 0.000 0.431 46 V N -0.617 119.393 119.914 0.160 0.000 2.332 46 V HA -0.322 3.798 4.120 -0.000 0.000 0.248 46 V C 2.728 178.830 176.094 0.013 0.000 1.055 46 V CA 1.715 64.027 62.300 0.021 0.000 1.038 46 V CB -0.656 31.147 31.823 -0.034 0.000 0.651 46 V HN 0.499 nan 8.190 nan 0.000 0.450 47 C N -0.713 118.613 119.300 0.044 0.000 2.457 47 C HA -0.100 4.360 4.460 -0.000 0.000 0.278 47 C C 2.758 177.765 174.990 0.028 0.000 1.309 47 C CA 0.986 60.022 59.018 0.030 0.000 1.735 47 C CB -0.786 26.975 27.740 0.035 0.000 1.992 47 C HN 0.569 nan 8.230 nan 0.000 0.493 48 K N 1.320 121.742 120.400 0.037 0.000 1.985 48 K HA -0.199 4.121 4.320 -0.000 0.000 0.210 48 K C 2.145 178.761 176.600 0.028 0.000 1.047 48 K CA 1.682 57.989 56.287 0.033 0.000 0.932 48 K CB -0.129 32.393 32.500 0.037 0.000 0.716 48 K HN 0.232 nan 8.250 nan 0.000 0.439 49 K N 0.439 120.856 120.400 0.028 0.000 2.057 49 K HA -0.036 4.284 4.320 -0.000 0.000 0.206 49 K C 1.706 178.312 176.600 0.009 0.000 1.050 49 K CA 1.524 57.824 56.287 0.022 0.000 0.935 49 K CB -0.359 32.155 32.500 0.022 0.000 0.715 49 K HN 0.222 nan 8.250 nan 0.000 0.439 50 A N 0.602 123.421 122.820 -0.001 0.000 2.070 50 A HA -0.106 4.214 4.320 -0.000 0.000 0.220 50 A C -0.100 177.486 177.584 0.002 0.000 1.159 50 A CA 1.507 53.539 52.037 -0.009 0.000 0.656 50 A CB -0.477 18.512 19.000 -0.019 0.000 0.800 50 A HN 0.564 nan 8.150 nan 0.000 0.453 51 D N -1.250 119.157 120.400 0.011 0.000 2.760 51 D HA -0.110 4.530 4.640 -0.000 0.000 0.244 51 D C -0.250 176.061 176.300 0.018 0.000 1.123 51 D CA 1.202 55.212 54.000 0.016 0.000 0.719 51 D CB -1.921 38.887 40.800 0.014 0.000 1.045 51 D HN 0.974 nan 8.370 nan 0.000 0.426 52 V N -2.318 117.609 119.914 0.022 0.000 2.914 52 V HA 0.670 4.790 4.120 -0.000 0.000 0.314 52 V C 0.176 176.294 176.094 0.040 0.000 1.084 52 V CA -1.175 61.141 62.300 0.026 0.000 0.963 52 V CB 2.477 34.312 31.823 0.021 0.000 1.025 52 V HN -0.019 nan 8.190 nan 0.000 0.432 53 D N 1.775 122.206 120.400 0.053 0.000 2.458 53 D HA 0.204 4.844 4.640 -0.000 0.000 0.243 53 D C 0.800 177.145 176.300 0.074 0.000 1.146 53 D CA 0.034 54.084 54.000 0.084 0.000 0.877 53 D CB 1.352 42.214 40.800 0.103 0.000 1.176 53 D HN 0.487 nan 8.370 nan 0.000 0.461 54 L N 3.646 124.901 121.223 0.054 0.000 2.093 54 L HA -0.116 4.224 4.340 -0.000 0.000 0.208 54 L C 2.148 179.006 176.870 -0.019 0.000 1.085 54 L CA 1.281 56.111 54.840 -0.015 0.000 0.755 54 L CB -0.815 41.182 42.059 -0.104 0.000 0.904 54 L HN 0.643 nan 8.230 nan 0.000 0.435 55 H N -0.171 118.919 119.070 0.034 0.000 2.423 55 H HA -0.057 4.499 4.556 -0.000 0.000 0.297 55 H C 1.099 176.444 175.328 0.027 0.000 1.075 55 H CA 0.405 56.471 56.048 0.030 0.000 1.342 55 H CB 0.062 29.836 29.762 0.021 0.000 1.395 55 H HN 0.260 nan 8.280 nan 0.000 0.530 56 K N 1.826 122.316 120.400 0.149 0.000 2.524 56 K HA -0.048 4.272 4.320 -0.000 0.000 0.279 56 K C 0.412 177.054 176.600 0.071 0.000 0.993 56 K CA -0.141 56.201 56.287 0.091 0.000 1.030 56 K CB 0.592 33.131 32.500 0.065 0.000 0.891 56 K HN -0.046 nan 8.250 nan 0.000 0.488 57 R N 2.814 123.349 120.500 0.058 0.000 2.594 57 R HA 0.084 4.424 4.340 -0.000 0.000 0.272 57 R C 0.686 177.011 176.300 0.042 0.000 1.074 57 R CA 1.007 57.136 56.100 0.048 0.000 1.105 57 R CB 0.670 30.993 30.300 0.038 0.000 1.008 57 R HN 0.780 nan 8.270 nan 0.000 0.472 58 A N 3.082 125.928 122.820 0.042 0.000 1.908 58 A HA -0.110 4.210 4.320 -0.000 0.000 0.218 58 A C 1.979 179.579 177.584 0.028 0.000 1.181 58 A CA 1.966 54.025 52.037 0.036 0.000 0.627 58 A CB -1.248 17.775 19.000 0.039 0.000 0.818 58 A HN 0.850 nan 8.150 nan 0.000 0.445 59 G N -0.735 108.081 108.800 0.026 0.000 2.422 59 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.218 59 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.218 59 G C 1.412 176.323 174.900 0.018 0.000 1.146 59 G CA 1.217 46.329 45.100 0.020 0.000 0.769 59 G HN 0.548 nan 8.290 nan 0.000 0.547 60 E N -0.244 119.969 120.200 0.022 0.000 2.265 60 E HA 0.045 4.395 4.350 -0.000 0.000 0.196 60 E C 1.431 178.043 176.600 0.019 0.000 0.996 60 E CA -0.208 56.204 56.400 0.020 0.000 0.832 60 E CB -0.265 29.450 29.700 0.025 0.000 0.756 60 E HN 0.389 nan 8.360 nan 0.000 0.491 61 L N 0.266 121.501 121.223 0.021 0.000 2.472 61 L HA 0.015 4.355 4.340 -0.000 0.000 0.273 61 L C 0.561 177.439 176.870 0.012 0.000 1.254 61 L CA 0.355 55.206 54.840 0.018 0.000 0.823 61 L CB 0.279 42.349 42.059 0.017 0.000 1.096 61 L HN 0.031 nan 8.230 nan 0.000 0.521 62 T N -0.357 114.203 114.554 0.010 0.000 2.925 62 T HA 0.141 4.491 4.350 -0.000 0.000 0.285 62 T C 0.755 175.457 174.700 0.003 0.000 1.021 62 T CA -0.738 61.365 62.100 0.006 0.000 1.042 62 T CB 1.770 70.641 68.868 0.005 0.000 1.037 62 T HN 0.451 nan 8.240 nan 0.000 0.481 63 Q N 1.093 120.893 119.800 0.001 0.000 2.124 63 Q HA -0.118 4.222 4.340 -0.000 0.000 0.202 63 Q C 2.026 178.023 176.000 -0.005 0.000 0.977 63 Q CA 1.167 56.969 55.803 -0.002 0.000 0.850 63 Q CB -0.089 28.648 28.738 -0.003 0.000 0.901 63 Q HN 0.636 nan 8.270 nan 0.000 0.429 64 E N 1.423 121.620 120.200 -0.004 0.000 2.077 64 E HA -0.178 4.172 4.350 -0.000 0.000 0.193 64 E C 1.658 178.253 176.600 -0.008 0.000 0.989 64 E CA 0.995 57.391 56.400 -0.007 0.000 0.800 64 E CB 0.212 29.909 29.700 -0.005 0.000 0.746 64 E HN 0.479 nan 8.360 nan 0.000 0.452 65 E N 0.690 120.887 120.200 -0.005 0.000 2.072 65 E HA -0.157 4.193 4.350 -0.000 0.000 0.191 65 E C 2.367 178.961 176.600 -0.010 0.000 0.985 65 E CA 0.718 57.115 56.400 -0.005 0.000 0.801 65 E CB -0.221 29.481 29.700 0.002 0.000 0.750 65 E HN 0.231 nan 8.360 nan 0.000 0.452 66 L N 1.324 122.542 121.223 -0.008 0.000 2.079 66 L HA -0.225 4.115 4.340 -0.000 0.000 0.210 66 L C 2.514 179.374 176.870 -0.018 0.000 1.081 66 L CA 1.524 56.358 54.840 -0.010 0.000 0.752 66 L CB -0.091 41.965 42.059 -0.005 0.000 0.896 66 L HN 0.145 nan 8.230 nan 0.000 0.433 67 E N -0.068 120.121 120.200 -0.019 0.000 2.047 67 E HA -0.294 4.056 4.350 -0.000 0.000 0.191 67 E C 2.371 178.951 176.600 -0.034 0.000 0.987 67 E CA 0.983 57.368 56.400 -0.025 0.000 0.799 67 E CB -0.128 29.558 29.700 -0.023 0.000 0.752 67 E HN 0.422 nan 8.360 nan 0.000 0.449 68 R N 0.950 121.431 120.500 -0.031 0.000 2.081 68 R HA -0.147 4.193 4.340 -0.000 0.000 0.235 68 R C 2.693 178.962 176.300 -0.053 0.000 1.131 68 R CA 1.771 57.848 56.100 -0.038 0.000 0.960 68 R CB -0.537 29.746 30.300 -0.028 0.000 0.856 68 R HN 0.412 nan 8.270 nan 0.000 0.436 69 I N -1.900 118.641 120.570 -0.049 0.000 2.202 69 I HA -0.149 4.021 4.170 -0.000 0.000 0.242 69 I C 1.970 178.037 176.117 -0.084 0.000 1.091 69 I CA 1.100 62.359 61.300 -0.069 0.000 1.368 69 I CB -0.565 37.407 38.000 -0.047 0.000 1.058 69 I HN -0.111 nan 8.210 nan 0.000 0.410 70 V N 1.180 121.060 119.914 -0.057 0.000 2.295 70 V HA -0.223 3.897 4.120 -0.000 0.000 0.246 70 V C 2.828 178.884 176.094 -0.064 0.000 1.049 70 V CA 1.889 64.158 62.300 -0.053 0.000 1.024 70 V CB -0.874 30.930 31.823 -0.033 0.000 0.648 70 V HN 0.507 nan 8.190 nan 0.000 0.447 71 Q N -0.763 119.000 119.800 -0.062 0.000 2.046 71 Q HA -0.113 4.227 4.340 -0.000 0.000 0.200 71 Q C 2.277 178.229 176.000 -0.081 0.000 0.975 71 Q CA 1.841 57.605 55.803 -0.065 0.000 0.836 71 Q CB -0.349 28.350 28.738 -0.065 0.000 0.896 71 Q HN 0.655 nan 8.270 nan 0.000 0.428 72 I N 0.199 120.708 120.570 -0.102 0.000 2.179 72 I HA -0.296 3.873 4.170 -0.000 0.000 0.242 72 I C 2.210 178.189 176.117 -0.230 0.000 1.088 72 I CA 1.005 62.227 61.300 -0.130 0.000 1.357 72 I CB 0.066 37.988 38.000 -0.130 0.000 1.051 72 I HN 0.186 nan 8.210 nan 0.000 0.409 73 M N -0.393 119.018 119.600 -0.315 0.000 2.099 73 M HA -0.250 4.230 4.480 -0.000 0.000 0.262 73 M C 2.365 178.523 176.300 -0.235 0.000 1.067 73 M CA 1.946 56.937 55.300 -0.515 0.000 1.124 73 M CB -0.532 31.813 32.600 -0.424 0.000 1.353 73 M HN 0.237 nan 8.290 nan 0.000 0.410 74 Q N 1.121 120.863 119.800 -0.097 0.000 2.124 74 Q HA -0.085 4.255 4.340 -0.000 0.000 0.202 74 Q C 0.000 176.034 176.000 0.055 0.000 0.977 74 Q CA 0.980 56.782 55.803 -0.001 0.000 0.850 74 Q CB -0.047 28.688 28.738 -0.005 0.000 0.901 74 Q HN 0.331 nan 8.270 nan 0.000 0.429 75 N N 2.503 121.236 118.700 0.054 0.000 2.276 75 N HA -0.089 4.651 4.740 -0.000 0.000 0.279 75 N C -1.918 173.744 175.510 0.254 0.000 1.379 75 N CA -0.033 53.114 53.050 0.162 0.000 0.886 75 N CB 0.722 39.338 38.487 0.214 0.000 1.199 75 N HN 0.348 nan 8.380 nan 0.000 0.493 76 P HA -0.129 nan 4.420 nan 0.000 0.216 76 P C 0.424 177.779 177.300 0.091 0.000 1.150 76 P CA 1.553 64.752 63.100 0.166 0.000 0.837 76 P CB 0.267 32.026 31.700 0.100 0.000 0.786 77 T N -3.839 110.658 114.554 -0.096 0.000 2.831 77 T HA 0.436 4.786 4.350 -0.000 0.000 0.287 77 T C -0.315 173.917 174.700 -0.779 0.000 1.070 77 T CA -0.934 60.752 62.100 -0.690 0.000 1.010 77 T CB 0.619 68.874 68.868 -1.021 0.000 1.264 77 T HN 0.211 nan 8.240 nan 0.000 0.532 78 H N -0.318 118.302 119.070 -0.750 0.000 2.897 78 H HA 0.561 5.117 4.556 -0.000 0.000 0.347 78 H C -1.265 173.692 175.328 -0.618 0.000 1.068 78 H CA -0.030 55.937 56.048 -0.135 0.000 1.426 78 H CB -0.069 29.722 29.762 0.048 0.000 1.410 78 H HN 0.631 nan 8.280 nan 0.000 0.597 79 Y N 0.460 120.815 120.300 0.092 0.000 2.974 79 Y HA 0.217 4.767 4.550 -0.000 0.000 0.310 79 Y C 1.528 177.497 175.900 0.115 0.000 1.551 79 Y CA -1.287 56.827 58.100 0.022 0.000 1.084 79 Y CB 0.810 39.255 38.460 -0.024 0.000 1.446 79 Y HN 0.590 nan 8.280 nan 0.000 0.472 80 K N 0.081 120.652 120.400 0.286 0.000 2.097 80 K HA -0.044 4.276 4.320 -0.000 0.000 0.206 80 K C 0.008 176.705 176.600 0.162 0.000 1.049 80 K CA 1.240 57.632 56.287 0.175 0.000 0.933 80 K CB -0.054 32.515 32.500 0.115 0.000 0.717 80 K HN 0.459 nan 8.250 nan 0.000 0.442 81 I N 2.072 122.753 120.570 0.185 0.000 2.359 81 I HA 0.212 4.382 4.170 -0.000 0.000 0.294 81 I C -2.342 173.897 176.117 0.202 0.000 0.987 81 I CA -3.132 58.254 61.300 0.144 0.000 1.225 81 I CB 1.348 39.396 38.000 0.080 0.000 1.366 81 I HN 0.027 nan 8.210 nan 0.000 0.466 82 P HA 0.284 nan 4.420 nan 0.000 0.268 82 P C -1.300 176.121 177.300 0.203 0.000 1.208 82 P CA -0.180 63.044 63.100 0.206 0.000 0.777 82 P CB 0.755 32.566 31.700 0.185 0.000 0.875 83 A N 1.604 124.593 122.820 0.283 0.000 2.602 83 A HA 0.637 4.957 4.320 -0.000 0.000 0.290 83 A C -1.861 175.993 177.584 0.450 0.000 1.114 83 A CA -0.631 51.570 52.037 0.273 0.000 0.683 83 A CB 0.975 20.204 19.000 0.383 0.000 1.281 83 A HN 0.404 nan 8.150 nan 0.000 0.416 84 W N 1.431 122.895 121.300 0.273 0.000 2.294 84 W HA 0.638 5.298 4.660 -0.000 0.000 0.314 84 W C -0.941 175.744 176.519 0.278 0.000 1.044 84 W CA -0.877 56.602 57.345 0.223 0.000 1.284 84 W CB 0.784 30.353 29.460 0.183 0.000 1.231 84 W HN 0.620 nan 8.180 nan 0.000 0.419 85 F N 2.601 122.767 119.950 0.359 0.000 2.693 85 F HA 0.745 5.272 4.527 -0.000 0.000 0.309 85 F C -2.245 173.649 175.800 0.157 0.000 1.129 85 F CA -1.379 56.746 58.000 0.208 0.000 0.948 85 F CB 1.252 40.329 39.000 0.128 0.000 1.315 85 F HN 0.026 nan 8.300 nan 0.000 0.447 86 L N 2.520 123.854 121.223 0.186 0.000 2.393 86 L HA 0.462 4.802 4.340 -0.000 0.000 0.260 86 L C 0.115 177.101 176.870 0.193 0.000 1.002 86 L CA -0.474 54.381 54.840 0.025 0.000 0.818 86 L CB 2.047 44.071 42.059 -0.059 0.000 1.369 86 L HN 1.026 nan 8.230 nan 0.000 0.412 87 N N 1.586 120.369 118.700 0.138 0.000 2.084 87 N HA -0.026 4.714 4.740 -0.000 0.000 0.190 87 N C 0.397 175.960 175.510 0.087 0.000 1.030 87 N CA 1.633 54.765 53.050 0.136 0.000 0.849 87 N CB 0.384 38.917 38.487 0.077 0.000 1.012 87 N HN 0.534 nan 8.380 nan 0.000 0.423 88 R N -1.060 119.469 120.500 0.049 0.000 3.003 88 R HA 0.225 4.565 4.340 -0.000 0.000 0.251 88 R C -0.946 175.367 176.300 0.022 0.000 1.265 88 R CA -0.785 55.337 56.100 0.036 0.000 1.026 88 R CB 0.749 31.062 30.300 0.021 0.000 1.307 88 R HN 0.198 nan 8.270 nan 0.000 0.475 89 Q N 1.759 121.573 119.800 0.022 0.000 2.296 89 Q HA 0.127 4.467 4.340 -0.000 0.000 0.262 89 Q C -0.900 175.092 176.000 -0.012 0.000 0.981 89 Q CA -0.506 55.310 55.803 0.022 0.000 0.905 89 Q CB 0.337 29.095 28.738 0.034 0.000 1.186 89 Q HN 0.356 nan 8.270 nan 0.000 0.399 90 N N 3.493 122.153 118.700 -0.067 0.000 2.402 90 N HA 0.004 4.744 4.740 -0.000 0.000 0.252 90 N C -0.491 175.007 175.510 -0.020 0.000 1.118 90 N CA -0.228 52.776 53.050 -0.075 0.000 0.945 90 N CB 0.946 39.338 38.487 -0.158 0.000 1.147 90 N HN 0.557 nan 8.380 nan 0.000 0.495 91 D N 1.267 121.662 120.400 -0.008 0.000 2.144 91 D HA -0.046 4.594 4.640 -0.000 0.000 0.199 91 D C 0.437 176.746 176.300 0.015 0.000 0.984 91 D CA 1.029 55.026 54.000 -0.005 0.000 0.834 91 D CB 0.322 41.108 40.800 -0.023 0.000 0.955 91 D HN 0.496 nan 8.370 nan 0.000 0.465 92 I N 2.251 122.834 120.570 0.022 0.000 2.301 92 I HA -0.006 4.164 4.170 -0.000 0.000 0.292 92 I C 1.895 178.030 176.117 0.031 0.000 1.046 92 I CA 0.105 61.431 61.300 0.043 0.000 1.282 92 I CB 0.856 38.883 38.000 0.046 0.000 1.409 92 I HN -0.094 nan 8.210 nan 0.000 0.484 93 T N 1.927 116.507 114.554 0.044 0.000 2.821 93 T HA -0.064 4.286 4.350 -0.000 0.000 0.267 93 T C 0.675 175.390 174.700 0.023 0.000 1.046 93 T CA 0.452 62.581 62.100 0.047 0.000 1.139 93 T CB -0.152 68.746 68.868 0.050 0.000 0.871 93 T HN 0.424 nan 8.240 nan 0.000 0.454 94 D N 1.453 121.865 120.400 0.020 0.000 2.361 94 D HA 0.500 5.140 4.640 -0.000 0.000 0.239 94 D C 1.249 177.549 176.300 0.001 0.000 1.200 94 D CA 1.210 55.214 54.000 0.005 0.000 0.915 94 D CB 0.454 41.259 40.800 0.008 0.000 1.170 94 D HN 0.590 nan 8.370 nan 0.000 0.444 95 G N 0.692 109.487 108.800 -0.008 0.000 2.488 95 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.237 95 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.237 95 G C -0.578 174.318 174.900 -0.007 0.000 1.209 95 G CA -0.412 44.687 45.100 -0.003 0.000 0.929 95 G HN 0.538 nan 8.290 nan 0.000 0.578 96 K N 1.142 121.557 120.400 0.024 0.000 2.436 96 K HA 0.355 4.675 4.320 -0.000 0.000 0.275 96 K C -1.069 175.525 176.600 -0.011 0.000 0.999 96 K CA 0.349 56.687 56.287 0.085 0.000 0.980 96 K CB 0.397 33.016 32.500 0.198 0.000 0.919 96 K HN 0.371 nan 8.250 nan 0.000 0.484 97 D N 2.712 122.981 120.400 -0.219 0.000 2.477 97 D HA 0.243 4.883 4.640 -0.000 0.000 0.239 97 D C -1.213 174.719 176.300 -0.614 0.000 1.102 97 D CA -0.124 53.688 54.000 -0.312 0.000 0.901 97 D CB 0.262 40.774 40.800 -0.480 0.000 1.026 97 D HN 0.285 nan 8.370 nan 0.000 0.515 98 Y N 0.514 120.683 120.300 -0.218 0.000 2.524 98 Y HA 0.553 5.103 4.550 -0.000 0.000 0.347 98 Y C -0.237 175.350 175.900 -0.521 0.000 1.005 98 Y CA -0.855 57.100 58.100 -0.241 0.000 1.025 98 Y CB 1.964 40.260 38.460 -0.274 0.000 1.275 98 Y HN 0.214 nan 8.280 nan 0.000 0.460 99 H N -1.371 117.663 119.070 -0.060 0.000 3.094 99 H HA 0.359 4.915 4.556 -0.000 0.000 0.346 99 H C -0.741 174.627 175.328 0.066 0.000 1.238 99 H CA -0.913 55.095 56.048 -0.066 0.000 1.209 99 H CB 1.843 31.468 29.762 -0.228 0.000 1.911 99 H HN 0.594 nan 8.280 nan 0.000 0.540 100 T N 1.319 116.035 114.554 0.271 0.000 2.847 100 T HA 0.604 4.954 4.350 -0.000 0.000 0.279 100 T C -0.393 174.445 174.700 0.230 0.000 0.984 100 T CA -0.651 61.640 62.100 0.319 0.000 0.988 100 T CB 0.341 69.398 68.868 0.315 0.000 1.040 100 T HN 0.363 nan 8.240 nan 0.000 0.528 101 L N 2.413 123.764 121.223 0.214 0.000 2.334 101 L HA 0.757 5.097 4.340 -0.000 0.000 0.273 101 L C 0.364 177.286 176.870 0.086 0.000 1.013 101 L CA -0.726 54.200 54.840 0.145 0.000 0.816 101 L CB 1.270 43.441 42.059 0.187 0.000 1.278 101 L HN 1.110 nan 8.230 nan 0.000 0.431 102 A N 2.170 125.014 122.820 0.040 0.000 2.592 102 A HA -0.181 4.139 4.320 -0.000 0.000 0.680 102 A C 0.522 178.116 177.584 0.017 0.000 0.286 102 A CA 0.256 52.307 52.037 0.023 0.000 0.098 102 A CB -0.990 18.030 19.000 0.033 0.000 3.935 102 A HN 1.075 nan 8.150 nan 0.000 0.545 103 N N 0.338 119.044 118.700 0.011 0.000 2.289 103 N HA -0.162 4.578 4.740 -0.000 0.000 0.184 103 N C 1.038 176.560 175.510 0.019 0.000 1.016 103 N CA 2.078 55.134 53.050 0.009 0.000 0.872 103 N CB -0.286 38.205 38.487 0.006 0.000 0.973 103 N HN 0.779 nan 8.380 nan 0.000 0.433 104 N N 0.334 119.049 118.700 0.026 0.000 2.094 104 N HA -0.123 4.617 4.740 -0.000 0.000 0.191 104 N C 1.342 176.877 175.510 0.042 0.000 1.023 104 N CA 1.119 54.188 53.050 0.033 0.000 0.857 104 N CB -0.332 38.179 38.487 0.041 0.000 1.013 104 N HN 0.188 nan 8.380 nan 0.000 0.426 105 V N 0.715 120.660 119.914 0.051 0.000 2.244 105 V HA -0.184 3.936 4.120 -0.000 0.000 0.244 105 V C 2.049 178.174 176.094 0.053 0.000 1.042 105 V CA 1.859 64.199 62.300 0.066 0.000 1.006 105 V CB -0.564 31.308 31.823 0.081 0.000 0.641 105 V HN 0.377 nan 8.190 nan 0.000 0.446 106 E N 0.109 120.331 120.200 0.037 0.000 2.077 106 E HA -0.175 4.175 4.350 -0.000 0.000 0.193 106 E C 2.344 178.960 176.600 0.027 0.000 0.989 106 E CA 1.633 58.051 56.400 0.030 0.000 0.800 106 E CB -0.240 29.471 29.700 0.017 0.000 0.746 106 E HN 0.473 nan 8.360 nan 0.000 0.452 107 S N 0.600 116.314 115.700 0.024 0.000 2.423 107 S HA -0.131 4.339 4.470 -0.000 0.000 0.231 107 S C 1.742 176.357 174.600 0.025 0.000 1.014 107 S CA 0.798 59.010 58.200 0.021 0.000 0.965 107 S CB -0.032 63.179 63.200 0.017 0.000 0.785 107 S HN 0.179 nan 8.310 nan 0.000 0.495 108 K N 0.579 120.998 120.400 0.033 0.000 1.985 108 K HA -0.102 4.218 4.320 -0.000 0.000 0.210 108 K C 1.333 177.953 176.600 0.034 0.000 1.047 108 K CA 1.754 58.063 56.287 0.035 0.000 0.932 108 K CB -0.036 32.494 32.500 0.050 0.000 0.716 108 K HN 0.184 nan 8.250 nan 0.000 0.439 109 L N -1.392 119.837 121.223 0.010 0.000 2.057 109 L HA -0.298 4.042 4.340 -0.000 0.000 0.489 109 L C 1.543 178.413 176.870 -0.001 0.000 0.713 109 L CA 2.348 57.191 54.840 0.006 0.000 3.232 109 L CB -1.405 40.678 42.059 0.039 0.000 0.661 109 L HN 0.338 nan 8.230 nan 0.000 0.772 110 R N 0.397 120.900 120.500 0.004 0.000 2.081 110 R HA -0.147 4.193 4.340 -0.000 0.000 0.235 110 R C 1.454 177.735 176.300 -0.032 0.000 1.131 110 R CA 2.004 58.093 56.100 -0.019 0.000 0.960 110 R CB -0.400 29.893 30.300 -0.013 0.000 0.856 110 R HN 0.680 nan 8.270 nan 0.000 0.436 111 D N 0.798 121.188 120.400 -0.016 0.000 2.178 111 D HA -0.146 4.494 4.640 -0.000 0.000 0.201 111 D C 1.369 177.654 176.300 -0.025 0.000 0.980 111 D CA 1.101 55.092 54.000 -0.014 0.000 0.842 111 D CB -0.263 40.536 40.800 -0.001 0.000 0.948 111 D HN 0.295 nan 8.370 nan 0.000 0.472 112 D N 0.351 120.735 120.400 -0.027 0.000 2.104 112 D HA -0.123 4.517 4.640 -0.000 0.000 0.194 112 D C 2.264 178.521 176.300 -0.071 0.000 0.994 112 D CA 0.530 54.513 54.000 -0.029 0.000 0.830 112 D CB -0.259 40.531 40.800 -0.016 0.000 0.959 112 D HN 0.144 nan 8.370 nan 0.000 0.452 113 L N 1.018 122.157 121.223 -0.139 0.000 2.012 113 L HA -0.132 4.208 4.340 -0.000 0.000 0.210 113 L C 2.325 179.062 176.870 -0.222 0.000 1.073 113 L CA 1.430 56.073 54.840 -0.328 0.000 0.748 113 L CB -0.722 41.111 42.059 -0.377 0.000 0.891 113 L HN 0.067 nan 8.230 nan 0.000 0.431 114 E N -0.228 119.907 120.200 -0.107 0.000 2.110 114 E HA -0.223 4.127 4.350 -0.000 0.000 0.193 114 E C 2.352 178.961 176.600 0.015 0.000 0.988 114 E CA 0.958 57.341 56.400 -0.028 0.000 0.804 114 E CB 0.115 29.810 29.700 -0.007 0.000 0.745 114 E HN 0.414 nan 8.360 nan 0.000 0.458 115 R N 0.120 120.619 120.500 -0.001 0.000 2.070 115 R HA -0.099 4.241 4.340 -0.000 0.000 0.233 115 R C 2.493 178.814 176.300 0.036 0.000 1.137 115 R CA 1.143 57.254 56.100 0.018 0.000 0.945 115 R CB -0.309 29.997 30.300 0.010 0.000 0.845 115 R HN 0.212 nan 8.270 nan 0.000 0.430 116 L N 1.357 122.601 121.223 0.036 0.000 2.131 116 L HA -0.170 4.170 4.340 -0.000 0.000 0.210 116 L C 2.070 179.009 176.870 0.114 0.000 1.092 116 L CA 1.780 56.666 54.840 0.077 0.000 0.759 116 L CB -0.712 41.422 42.059 0.126 0.000 0.903 116 L HN 0.258 nan 8.230 nan 0.000 0.435 117 K N 0.073 120.556 120.400 0.139 0.000 2.025 117 K HA -0.166 4.154 4.320 -0.000 0.000 0.207 117 K C 2.142 178.827 176.600 0.142 0.000 1.049 117 K CA 1.164 57.615 56.287 0.274 0.000 0.933 117 K CB -0.005 32.819 32.500 0.541 0.000 0.714 117 K HN 0.234 nan 8.250 nan 0.000 0.438 118 K N 0.971 121.429 120.400 0.096 0.000 2.057 118 K HA -0.043 4.276 4.320 -0.000 0.000 0.206 118 K C 1.187 177.796 176.600 0.015 0.000 1.050 118 K CA 0.745 57.056 56.287 0.039 0.000 0.935 118 K CB -0.326 32.196 32.500 0.037 0.000 0.715 118 K HN 0.254 nan 8.250 nan 0.000 0.439 119 I N -0.886 119.701 120.570 0.028 0.000 2.779 119 I HA 0.090 4.260 4.170 -0.000 0.000 0.285 119 I C 0.632 176.759 176.117 0.016 0.000 1.134 119 I CA -0.597 60.715 61.300 0.019 0.000 1.398 119 I CB 0.912 38.927 38.000 0.025 0.000 1.404 119 I HN -0.190 nan 8.210 nan 0.000 0.587 120 R N 3.662 124.167 120.500 0.007 0.000 2.249 120 R HA 0.061 4.401 4.340 -0.000 0.000 0.230 120 R C 0.964 177.270 176.300 0.010 0.000 1.121 120 R CA 0.849 56.950 56.100 0.002 0.000 0.997 120 R CB -1.121 29.183 30.300 0.005 0.000 0.867 120 R HN 0.847 nan 8.270 nan 0.000 0.465 121 A N 0.685 123.522 122.820 0.028 0.000 2.600 121 A HA -0.193 4.127 4.320 -0.000 0.000 0.244 121 A C 0.898 178.507 177.584 0.041 0.000 1.016 121 A CA 0.543 52.607 52.037 0.046 0.000 0.778 121 A CB -0.162 18.872 19.000 0.057 0.000 0.920 121 A HN 0.584 nan 8.150 nan 0.000 0.513 122 H N 1.998 121.036 119.070 -0.054 0.000 2.387 122 H HA -0.147 4.409 4.556 -0.000 0.000 0.299 122 H C 2.101 177.359 175.328 -0.117 0.000 1.090 122 H CA 2.273 58.251 56.048 -0.117 0.000 1.332 122 H CB 0.094 29.776 29.762 -0.133 0.000 1.386 122 H HN 0.796 nan 8.280 nan 0.000 0.516 123 R N -0.246 120.307 120.500 0.087 0.000 2.091 123 R HA -0.116 4.223 4.340 -0.000 0.000 0.238 123 R C 2.436 178.759 176.300 0.038 0.000 1.136 123 R CA 1.513 57.634 56.100 0.034 0.000 0.959 123 R CB -0.622 29.717 30.300 0.065 0.000 0.856 123 R HN 0.480 nan 8.270 nan 0.000 0.437 124 G N 0.811 109.697 108.800 0.145 0.000 2.408 124 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.217 124 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.217 124 G C 1.447 176.499 174.900 0.254 0.000 1.150 124 G CA 0.614 45.904 45.100 0.317 0.000 0.776 124 G HN 0.371 nan 8.290 nan 0.000 0.542 125 I N 0.108 120.664 120.570 -0.023 0.000 2.315 125 I HA -0.107 4.063 4.170 -0.000 0.000 0.248 125 I C 2.734 178.711 176.117 -0.233 0.000 1.117 125 I CA 0.655 61.870 61.300 -0.142 0.000 1.404 125 I CB 0.112 37.818 38.000 -0.491 0.000 1.071 125 I HN -0.003 nan 8.210 nan 0.000 0.419 126 R N 0.057 120.335 120.500 -0.370 0.000 2.120 126 R HA -0.166 4.174 4.340 -0.000 0.000 0.234 126 R C 2.076 178.330 176.300 -0.076 0.000 1.123 126 R CA 1.163 57.080 56.100 -0.304 0.000 0.975 126 R CB -1.284 28.840 30.300 -0.293 0.000 0.866 126 R HN 0.565 nan 8.270 nan 0.000 0.446 127 H N -0.446 118.649 119.070 0.042 0.000 2.293 127 H HA -0.059 4.497 4.556 -0.000 0.000 0.300 127 H C 2.084 177.439 175.328 0.045 0.000 1.082 127 H CA 1.381 57.446 56.048 0.027 0.000 1.308 127 H CB -0.366 29.386 29.762 -0.016 0.000 1.375 127 H HN 0.111 nan 8.280 nan 0.000 0.495 128 F N -0.158 119.938 119.950 0.244 0.000 2.134 128 F HA -0.218 4.308 4.527 -0.000 0.000 0.299 128 F C 2.223 178.194 175.800 0.285 0.000 1.097 128 F CA 0.872 59.013 58.000 0.235 0.000 1.264 128 F CB -0.554 38.593 39.000 0.244 0.000 1.001 128 F HN 0.160 nan 8.300 nan 0.000 0.479 129 W N -0.010 121.390 121.300 0.165 0.000 2.374 129 W HA 0.127 4.788 4.660 0.000 0.000 0.288 129 W C 2.099 178.640 176.519 0.037 0.000 1.218 129 W CA 1.266 58.654 57.345 0.073 0.000 1.245 129 W CB -1.288 28.184 29.460 0.019 0.000 1.126 129 W HN 0.184 nan 8.180 nan 0.000 0.545 130 G N -0.528 108.419 108.800 0.245 0.000 2.132 130 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.228 130 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.228 130 G C -0.032 174.930 174.900 0.104 0.000 1.000 130 G CA -0.051 45.123 45.100 0.123 0.000 0.693 130 G HN 0.175 nan 8.290 nan 0.000 0.515 131 L N -0.929 120.365 121.223 0.119 0.000 2.365 131 L HA 0.716 5.056 4.340 -0.000 0.000 0.267 131 L C 1.052 177.925 176.870 0.004 0.000 1.033 131 L CA -1.515 53.374 54.840 0.082 0.000 0.802 131 L CB 0.684 42.817 42.059 0.123 0.000 1.267 131 L HN -0.038 nan 8.230 nan 0.000 0.457 132 R N 0.091 120.594 120.500 0.004 0.000 2.484 132 R HA 0.035 4.375 4.340 -0.000 0.000 0.293 132 R C 0.749 177.014 176.300 -0.058 0.000 1.023 132 R CA -0.066 56.021 56.100 -0.022 0.000 1.037 132 R CB 0.249 30.550 30.300 0.002 0.000 0.951 132 R HN 0.384 nan 8.270 nan 0.000 0.418 133 V N 3.930 123.783 119.914 -0.102 0.000 2.407 133 V HA -0.161 3.959 4.120 -0.000 0.000 0.245 133 V C 1.896 177.951 176.094 -0.065 0.000 1.041 133 V CA 1.523 63.745 62.300 -0.129 0.000 1.040 133 V CB -0.367 31.334 31.823 -0.203 0.000 0.671 133 V HN 0.675 nan 8.190 nan 0.000 0.455 134 R N 0.571 121.044 120.500 -0.044 0.000 2.193 134 R HA 0.045 4.385 4.340 -0.000 0.000 0.229 134 R C 1.553 177.839 176.300 -0.024 0.000 1.110 134 R CA 0.899 56.983 56.100 -0.025 0.000 0.988 134 R CB -0.298 29.995 30.300 -0.011 0.000 0.871 134 R HN 0.615 nan 8.270 nan 0.000 0.458 135 G N 0.932 109.715 108.800 -0.027 0.000 2.164 135 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.212 135 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.212 135 G C -0.454 174.435 174.900 -0.018 0.000 1.031 135 G CA -0.397 44.680 45.100 -0.039 0.000 0.730 135 G HN 0.233 nan 8.290 nan 0.000 0.501 136 Q N -0.565 119.242 119.800 0.013 0.000 2.185 136 Q HA 0.652 4.992 4.340 -0.000 0.000 0.225 136 Q C 0.284 176.329 176.000 0.076 0.000 0.983 136 Q CA -0.664 55.187 55.803 0.081 0.000 0.950 136 Q CB 0.480 29.264 28.738 0.076 0.000 1.176 136 Q HN 0.535 nan 8.270 nan 0.000 0.510 137 H N -0.054 119.017 119.070 0.002 0.000 2.848 137 H HA 0.047 4.602 4.556 -0.000 0.000 0.317 137 H C 0.888 176.225 175.328 0.015 0.000 1.046 137 H CA 0.645 56.698 56.048 0.008 0.000 1.470 137 H CB 0.784 30.550 29.762 0.007 0.000 1.483 137 H HN 0.770 nan 8.280 nan 0.000 0.548 138 T N 0.058 114.661 114.554 0.082 0.000 2.942 138 T HA -0.137 4.213 4.350 -0.000 0.000 0.265 138 T C 1.993 176.741 174.700 0.081 0.000 1.062 138 T CA 0.714 62.856 62.100 0.070 0.000 1.139 138 T CB 0.109 69.008 68.868 0.053 0.000 0.883 138 T HN 0.303 nan 8.240 nan 0.000 0.468 139 K N 2.734 123.195 120.400 0.101 0.000 2.057 139 K HA -0.015 4.305 4.320 -0.000 0.000 0.207 139 K C 1.065 177.707 176.600 0.070 0.000 1.049 139 K CA 1.512 57.849 56.287 0.084 0.000 0.931 139 K CB -0.558 32.000 32.500 0.097 0.000 0.714 139 K HN 0.716 nan 8.250 nan 0.000 0.440 140 T N -5.219 109.383 114.554 0.080 0.000 2.864 140 T HA 0.376 4.726 4.350 -0.000 0.000 0.289 140 T C -0.347 174.382 174.700 0.049 0.000 1.082 140 T CA -0.192 61.937 62.100 0.048 0.000 1.009 140 T CB 1.452 70.335 68.868 0.024 0.000 1.234 140 T HN 0.077 nan 8.240 nan 0.000 0.526 141 T N -0.008 114.564 114.554 0.030 0.000 4.194 141 T HA -0.155 4.195 4.350 -0.000 0.000 0.339 141 T C 1.288 176.008 174.700 0.034 0.000 0.757 141 T CA 1.087 63.203 62.100 0.026 0.000 1.931 141 T CB -1.845 67.036 68.868 0.022 0.000 1.886 141 T HN 1.261 nan 8.240 nan 0.000 0.878 142 G N 0.687 109.508 108.800 0.036 0.000 2.430 142 G HA2 -0.154 3.806 3.960 -0.000 0.000 0.216 142 G HA3 -0.154 3.806 3.960 -0.000 0.000 0.216 142 G C 1.370 176.287 174.900 0.029 0.000 1.146 142 G CA 0.787 45.909 45.100 0.037 0.000 0.793 142 G HN 0.563 nan 8.290 nan 0.000 0.537 143 R N 0.983 121.497 120.500 0.023 0.000 2.105 143 R HA -0.076 4.264 4.340 -0.000 0.000 0.239 143 R C 2.417 178.727 176.300 0.017 0.000 1.135 143 R CA 1.438 57.548 56.100 0.018 0.000 0.967 143 R CB -0.481 29.828 30.300 0.014 0.000 0.861 143 R HN 0.369 nan 8.270 nan 0.000 0.442 144 R N 0.501 121.011 120.500 0.016 0.000 2.083 144 R HA -0.142 4.198 4.340 -0.000 0.000 0.237 144 R C 1.048 177.357 176.300 0.015 0.000 1.137 144 R CA 1.103 57.212 56.100 0.014 0.000 0.951 144 R CB -0.134 30.174 30.300 0.013 0.000 0.851 144 R HN 0.008 nan 8.270 nan 0.000 0.434 145 R N 0.000 120.511 120.500 0.018 0.000 2.786 145 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 145 R CA 0.000 56.111 56.100 0.018 0.000 0.921 145 R CB 0.000 30.311 30.300 0.019 0.000 0.687 145 R HN 0.000 nan 8.270 nan 0.000 0.535